CID 15291050

5,6,7,4'-tetrahydroxy-3'-methoxyisoflavone

Structural Information

Molecular Formula
C16H12O7
SMILES
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)O)O)O
InChI
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)17)8-6-23-12-5-10(18)15(20)16(21)13(12)14(8)19/h2-6,17-18,20-21H,1H3
InChIKey
FOYZEKURDCJBSQ-UHFFFAOYSA-N
Compound name
5,6,7-trihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

316.0583 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06558 167.0
[M+Na]+ 339.04752 178.0
[M-H]- 315.05102 172.1
[M+NH4]+ 334.09212 179.1
[M+K]+ 355.02146 175.4
[M+H-H2O]+ 299.05556 159.7
[M+HCOO]- 361.05650 184.7
[M+CH3COO]- 375.07215 200.4
[M+Na-2H]- 337.03297 171.5
[M]+ 316.05775 171.2
[M]- 316.05885 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe